Materials Data on GaCuSe2 by Materials Project

doi:10.17188/1714098

Title: Materials Data on GaCuSe2 by Materials Project

Abstract

CuGaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight equivalent GaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (2.67 Å) Cu–Se bond lengths. Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share corners with six equivalent GaSe6 octahedra, edges with four equivalent GaSe6 octahedra, and edges with eight equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (2.67 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of edge and corner-sharing SeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu4 octahedra that share corners with six equivalent SeGa2Cu4 octahedra and edges with twelve SeGa4Cu2 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1224788

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; GaCuSe2; Cu-Ga-Se

OSTI Identifier:: 1714098

DOI:: https://doi.org/10.17188/1714098

Citation Formats


                    The Materials Project. Materials Data on GaCuSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1714098.

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                    The Materials Project. Materials Data on GaCuSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714098

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                    The Materials Project. 2020.  
"Materials Data on GaCuSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714098.  https://www.osti.gov/servlets/purl/1714098. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1714098,

  title        = {Materials Data on GaCuSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuGaSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight equivalent GaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (2.67 Å) Cu–Se bond lengths. Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share corners with six equivalent GaSe6 octahedra, edges with four equivalent GaSe6 octahedra, and edges with eight equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.63 Å) and four longer (2.67 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of edge and corner-sharing SeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu4 octahedra that share corners with six equivalent SeGa2Cu4 octahedra and edges with twelve SeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1714098},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1714098

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Works referenced in this record:

Electrodeposition of CuGaSe2 and CuGaS2 thin films for photovoltaic applications
journal, May 2016

Ullah, Shafi; Mollar, Miguel; Marí, Bernabé
Journal of Solid State Electrochemistry, Vol. 20, Issue 8
https://doi.org/10.1007/s10008-016-3237-0

Short-circuit current improvement of CuGaSe2 solar cells with a ZnS/(Zn,Mg)O buffer combination
journal, March 2008

Witte, Wolfram; Hariskos, Dimitrios; Kniese, Robert
physica status solidi (RRL) – Rapid Research Letters, Vol. 2, Issue 2
https://doi.org/10.1002/pssr.200701287

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Title: Materials Data on GaCuSe2 by Materials Project

Abstract

Citation Formats

Electrodeposition of CuGaSe2 and CuGaS2 thin films for photovoltaic applications journal, May 2016

Short-circuit current improvement of CuGaSe2 solar cells with a ZnS/(Zn,Mg)O buffer combination journal, March 2008

Electrodeposition of CuGaSe2 and CuGaS2 thin films for photovoltaic applications
journal, May 2016

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